Information card for entry 2015326

Structure parameters

• Chemical name: Benzyl 4-chloro-3-nitrobenzoate
• Formula: C14 H10 Cl N O4
• Calculated formula: C14 H10 Cl N O4
• SMILES: c1(cc(N(=O)=O)c(Cl)cc1)C(=O)OCc1ccccc1
• Title of publication: A three-dimensional framework of π-stacked hydrogen-bonded chains in benzyl 4-chloro-3-nitrobenzoate, and chains of hydrogen-bonded rings in benzyl 4-nitrobenzoate, redetermined at 120 K
• Authors of publication: de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o295 - o298
• a: 7.3497 ± 0.0002 Å
• b: 12.8535 ± 0.0003 Å
• c: 14.5334 ± 0.0004 Å
• α: 109.976 ± 0.001°
• β: 94.028 ± 0.001°
• γ: 92.551 ± 0.001°
• Cell volume: 1283.73 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes